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Title: Tuning phase stability and short-range order through Al doping in ( CoCrFeMn ) 100 - x A l x high-entropy alloys

Abstract

For ( CoCrFeMn ) 100 - x A l x high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of ( CoCrFeMn ) 100 - x A l x alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.

Authors:
 [1];  [2];  [1];  [1];  [3];  [4];  [5]
  1. Ames Lab., Ames, IA (United States)
  2. RWTH Aachen Univ. (Germany)
  3. Lehigh Univ., Bethlehem, PA (United States)
  4. RWTH Aachen Univ. (Germany); Indian Inst. of Technology (IIT), Madras (India)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1542874
Alternate Identifier(s):
OSTI ID: 1546452
Report Number(s):
IS-J-9970
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:  
AC02-07CH11358; N00014-16-1-2548
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., and Johnson, Duane D. Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys. United States: N. p., 2019. Web. https://doi.org/10.1103/PhysRevMaterials.3.075002.
Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., & Johnson, Duane D. Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys. United States. https://doi.org/10.1103/PhysRevMaterials.3.075002
Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., and Johnson, Duane D. Mon . "Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys". United States. https://doi.org/10.1103/PhysRevMaterials.3.075002. https://www.osti.gov/servlets/purl/1542874.
@article{osti_1542874,
title = {Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys},
author = {Singh, Prashant and Marshal, Amalraj and Smirnov, A. V. and Sharma, Aayush and Balasubramanian, Ganesh and Pradeep, K. G. and Johnson, Duane D.},
abstractNote = {For(CoCrFeMn)100-xAlx high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of (CoCrFeMn)100-xAlx alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.},
doi = {10.1103/PhysRevMaterials.3.075002},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:

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Cited by: 5 works
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Works referenced in this record:

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
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  • DOI: 10.1002/adem.200300567

Microstructures and properties of high-entropy alloys
journal, April 2014


A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014


Microstructure and room temperature properties of a high-entropy TaNbHfZrTi alloy
journal, May 2011


Hexagonal High-entropy Alloys
journal, August 2014


Development of a new high entropy alloy for wear resistance: FeCoCrNiW0.3 and FeCoCrNiW0.3+ 5 at.% of C
journal, February 2017


Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys
journal, September 2012


Nanocrystalline High-Entropy Alloys: A New Paradigm in High-Temperature Strength and Stability
journal, February 2017


Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys
journal, April 2013


Oxidation of CoCrFeMnNi High Entropy Alloys
journal, June 2015


Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
journal, April 2016


Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
journal, January 2015

  • Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms6964

Microstructure, thermophysical and electrical properties in AlxCoCrFeNi (0≤x≤2) high-entropy alloys
journal, July 2009

  • Chou, Hsuan-Ping; Chang, Yee-Shyi; Chen, Swe-Kai
  • Materials Science and Engineering: B, Vol. 163, Issue 3
  • DOI: 10.1016/j.mseb.2009.05.024

Atomic short-range order and incipient long-range order in high-entropy alloys
journal, June 2015


Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy
journal, August 2016

  • Sharma, Aayush; Singh, Prashant; Johnson, Duane D.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep31028

Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
journal, May 1986


Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
journal, May 2018


Chemically Mediated Quantum Criticality in NbFe 2
journal, November 2011


Self‐consistent electronic structure of disordered Fe 0.65 Ni 0.35
journal, April 1985

  • Johnson, D. D.; Pinski, F. J.; Stocks, G. M.
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  • DOI: 10.1063/1.335199

Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012

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Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
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A first-principles theory of ferromagnetic phase transitions in metals
journal, June 1985

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Design of high-strength refractory complex solid-solution alloys
journal, March 2018

  • Singh, Prashant; Sharma, Aayush; Smirnov, A. V.
  • npj Computational Materials, Vol. 4, Issue 1
  • DOI: 10.1038/s41524-018-0072-0

First-principles all-electron theory of atomic short-range ordering in metallic alloys: D 0 22 - versus L 1 2 -like correlations
journal, July 1994


First-principles theory of dilute magnetic semiconductors
journal, May 2010


Phase separation in equiatomic AlCoCrFeNi high-entropy alloy
journal, September 2013


Single-crystal growth of a FeCoCrMnAl high-entropy alloy
journal, August 2016


Combinatorial synthesis of high entropy alloys: Introduction of a novel, single phase, body-centered-cubic FeMnCoCrAl solid solution
journal, January 2017


Effects of AL addition on microstructure and mechanical properties of AlxCoCrFeNi High-entropy alloy
journal, November 2015


Microstructural development in equiatomic multicomponent alloys
journal, July 2004


First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures
journal, March 2007


Atomic-scale compositional characterization of a nanocrystalline AlCrCuFeNiZn high-entropy alloy using atom probe tomography
journal, July 2013


High-entropy alloys
journal, June 2019


Special points for Brillouin-zone integrations
journal, August 1977


    Works referencing / citing this record:

    Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
    journal, May 2004

    • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
    • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
    • DOI: 10.1002/adem.200300567

    Oxidation of CoCrFeMnNi High Entropy Alloys
    journal, June 2015


    Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys
    journal, September 2012


    Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys
    journal, April 2013


    Atomic-scale compositional characterization of a nanocrystalline AlCrCuFeNiZn high-entropy alloy using atom probe tomography
    journal, July 2013


    Libxc: A library of exchange and correlation functionals for density functional theory
    journal, October 2012

    • Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias
    • Computer Physics Communications, Vol. 183, Issue 10
    • DOI: 10.1016/j.cpc.2012.05.007

    Microstructure and room temperature properties of a high-entropy TaNbHfZrTi alloy
    journal, May 2011


    Combinatorial synthesis of high entropy alloys: Introduction of a novel, single phase, body-centered-cubic FeMnCoCrAl solid solution
    journal, January 2017


    Development of a new high entropy alloy for wear resistance: FeCoCrNiW0.3 and FeCoCrNiW0.3+ 5 at.% of C
    journal, February 2017


    Microstructural development in equiatomic multicomponent alloys
    journal, July 2004


    Effects of AL addition on microstructure and mechanical properties of AlxCoCrFeNi High-entropy alloy
    journal, November 2015


    Microstructure, thermophysical and electrical properties in AlxCoCrFeNi (0≤x≤2) high-entropy alloys
    journal, July 2009

    • Chou, Hsuan-Ping; Chang, Yee-Shyi; Chen, Swe-Kai
    • Materials Science and Engineering: B, Vol. 163, Issue 3
    • DOI: 10.1016/j.mseb.2009.05.024

    Microstructures and properties of high-entropy alloys
    journal, April 2014


    Phase separation in equiatomic AlCoCrFeNi high-entropy alloy
    journal, September 2013


    Nanocrystalline High-Entropy Alloys: A New Paradigm in High-Temperature Strength and Stability
    journal, February 2017


    Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
    journal, January 2015

    • Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail
    • Nature Communications, Vol. 6, Issue 1
    • DOI: 10.1038/ncomms6964

    Design of high-strength refractory complex solid-solution alloys
    journal, March 2018

    • Singh, Prashant; Sharma, Aayush; Smirnov, A. V.
    • npj Computational Materials, Vol. 4, Issue 1
    • DOI: 10.1038/s41524-018-0072-0

    Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy
    journal, August 2016

    • Sharma, Aayush; Singh, Prashant; Johnson, Duane D.
    • Scientific Reports, Vol. 6, Issue 1
    • DOI: 10.1038/srep31028

    Self‐consistent electronic structure of disordered Fe 0.65 Ni 0.35
    journal, April 1985

    • Johnson, D. D.; Pinski, F. J.; Stocks, G. M.
    • Journal of Applied Physics, Vol. 57, Issue 8
    • DOI: 10.1063/1.335199

    Hexagonal High-entropy Alloys
    journal, August 2014


    Single-crystal growth of a FeCoCrMnAl high-entropy alloy
    journal, August 2016


    A first-principles theory of ferromagnetic phase transitions in metals
    journal, June 1985

    • Gyorffy, B. L.; Pindor, A. J.; Staunton, J.
    • Journal of Physics F: Metal Physics, Vol. 15, Issue 6
    • DOI: 10.1088/0305-4608/15/6/018

    Special points for Brillouin-zone integrations
    journal, June 1976

    • Monkhorst, Hendrik J.; Pack, James D.
    • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
    • DOI: 10.1103/physrevb.13.5188

    First-principles all-electron theory of atomic short-range ordering in metallic alloys: D 0 22 - versus L 1 2 -like correlations
    journal, July 1994


    First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures
    journal, March 2007


    Atomic short-range order and incipient long-range order in high-entropy alloys
    journal, June 2015


    Chemically Mediated Quantum Criticality in NbFe 2
    journal, November 2011


    Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
    journal, April 2016


    Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
    journal, May 1986


    Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
    journal, May 2018


    First-principles theory of dilute magnetic semiconductors
    journal, May 2010


    A fracture-resistant high-entropy alloy for cryogenic applications
    journal, September 2014


    Effect of Solution Treatment on the Shape Memory Functions of (TiZrHf)50Ni25Co10Cu15 High Entropy Shape Memory Alloy
    journal, October 2019

    • Lee, Hao-Chen; Chen, Yue-Jin; Chen, Chih-Hsuan
    • Entropy, Vol. 21, Issue 10
    • DOI: 10.3390/e21101027